%nprocshared=12 %mem=12000MB %chk=NiPMe3-2 #p SCRF(SMD,Solvent=Toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full Optts for OA of PhBr to NiP2 SN2 based on PhCl opt fwd 1 0 1 Ni 2.97653100 7.45427600 11.84232000 P 1.82795000 9.14246000 11.22109500 P 4.14393200 5.80034500 12.51666300 C 1.88573500 10.63545200 12.32156800 C -0.00517300 8.91423100 11.04646100 C 2.23965600 9.90648800 9.58127300 C 5.41142300 6.14879300 13.82612300 C 3.24381700 4.37090300 13.28343600 C 5.18372900 4.91534300 11.26115800 H 1.26234000 11.45165600 11.93504300 H 2.92012100 10.98512800 12.40776900 H -0.50279800 9.84149100 10.73504100 H -0.42457300 8.58604800 12.00350800 H 2.14014300 9.15418500 8.79142000 H 3.28041500 10.24787900 9.59046600 H 4.91633300 6.55807700 14.71323900 H 6.12009100 6.89925000 13.45983000 H 2.66092700 4.72481400 14.14044200 H 3.93479200 3.58754600 13.61952600 H 4.54196200 4.52317100 10.46499000 H 5.74499000 4.08580600 11.70958700 H 1.53836800 10.36244300 13.32377500 H -0.20799900 8.13331600 10.30567500 H 1.58494200 10.75684500 9.35259500 H 5.88904600 5.62001800 10.80771500 H 2.54610100 3.94431300 12.55477600 H 5.96277700 5.24313800 14.10964700 Ni 0 S 1 1.00 7.6200000 1.0000000 S 1 1.00 2.2940000 1.0000000 S 1 1.00 0.8760000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 23.6600000 1.0000000 P 1 1.00 2.8930000 1.0000000 P 1 1.00 0.9435000 1.0000000 P 1 1.00 0.0840000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 42.7200000 0.0372699 11.7600000 0.1956103 3.8170000 0.4561273 D 1 1.00 1.1690000 1.0000000 D 1 1.00 0.2836000 1.0000000 F 1 1.00 3.1300000 1.0000000 **** P C H 0 6-311+G** **** Ni 0 Ni-ECP 2 10 d-ul potential 3 1 469.9324331 -10.0000000 2 85.4236411 -69.4084805 2 21.2674984 -12.0951020 s-ul potential 4 0 162.1686097 3.0000000 1 176.5333232 22.0253618 2 68.9562010 443.0181088 2 13.5792838 145.5696411 p-ul potential 4 0 69.0181506 5.0000000 1 275.5955596 4.9882824 2 47.1315453 256.6945853 2 12.9874075 78.4754450